N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 475322
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2CC(c3n[nH]cc3)CCC2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)NC(=O)N1CCCC(C1)c1cc[nH]n1
• InChI: InChI=1S/C19H22N6O3/c1-23-12-17(26)25(19(23)28)15-6-2-5-14(10-15)21-18(27)24-9-3-4-13(11-24)16-7-8-20-22-16/h2,5-8,10,13H,3-4,9,11-12H2,1H3,(H,20,22)(H,21,27)
• InChIKey: QTRHFDHDZONMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(1H-pyrazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.714292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8676835
• LogD (pH = 7.4): 0.8677677
• Log P: 0.86777085
• 摩尔折射率: 103.8713 cm^3
• 极化性: 38.482166 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -3.08
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 3